2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide

C29H34N4O3 — CID 123841058

IUPAC2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide
SMILESCC/C(=C\N=C(/N)C(=O)N1CCN(C(=O)c2c(C)oc3ccccc23)CC1(C)C)c1cccc(C)c1
InChIInChI=1S/C29H34N4O3/c1-6-21(22-11-9-10-19(2)16-22)17-31-26(30)28(35)33-15-14-32(18-29(33,4)5)27(34)25-20(3)36-24-13-8-7-12-23(24)25/h7-13,16-17H,6,14-15,18H2,1-5H3,(H2,30,31)/b21-17+
InChIKeyCQVONEMKGXZZTQ-HEHNFIMWSA-N
MW486.62 g/mol
LogP4.92
Rot. Bonds4

About 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide

2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide (PubChem CID 123841058) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide
PubChem CID123841058
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide
SMILESCC/C(=C\N=C(/N)C(=O)N1CCN(C(=O)c2c(C)oc3ccccc23)CC1(C)C)c1cccc(C)c1
InChIInChI=1S/C29H34N4O3/c1-6-21(22-11-9-10-19(2)16-22)17-31-26(30)28(35)33-15-14-32(18-29(33,4)5)27(34)25-20(3)36-24-13-8-7-12-23(24)25/h7-13,16-17H,6,14-15,18H2,1-5H3,(H2,30,31)/b21-17+
InChIKeyCQVONEMKGXZZTQ-HEHNFIMWSA-N
XLogP4.92
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-[6-(4-fluoro-3-methylphenyl)-4,5-dihydro-1H-1,3-diazepine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-1-benzofuran-3-yl)methanone
CID 123312663
(2-methyl-1-benzofuran-3-yl)-piperidin-1-ylmethanone
CID 110703112
[3,3-dimethyl-4-(6-phenyl-4,5-dihydro-1H-1,3-diazepine-2-carbonyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 123280756
(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 71603628
4-(3-methylphenyl)-2-oxohex-3-enal
CID 175131053
[6-(aminomethyl)-2,2-dimethylmorpholin-4-yl]-(3-methylphenyl)methanone
CID 114782065
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
4-[2-[4-(3-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342397
1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione
CID 146139971
1-(2-methyl-1-benzofuran-3-yl)butan-1-one
CID 139824146
1-[4-(3-chlorobenzoyl)-2,2-dimethylpiperazin-1-yl]-2-imino-5-[(3-methylphenyl)diazenyl]pentan-1-one
CID 123671172
(3-methylphenyl)-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395665

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide?
The IUPAC name of 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide (CID 123841058) is 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide.
What is the SMILES notation for 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide?
The canonical SMILES for 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide is CC/C(=C\N=C(/N)C(=O)N1CCN(C(=O)c2c(C)oc3ccccc23)CC1(C)C)c1cccc(C)c1.
What is the InChIKey of 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide?
The InChIKey is CQVONEMKGXZZTQ-HEHNFIMWSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-6-21(22-11-9-10-19(2)16-22)17-31-26(30)28(35)33-15-14-32(18-29(33,4)5)27(34)25-20(3)36-24-13-8-7-12-23(24)25/h7-13,16-17H,6,14-15,18H2,1-5H3,(H2,30,31)/b21-17+.
What are the key properties of 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide?
2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide has a molecular weight of 486.62 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-4-(2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]-N'-[(E)-2-(3-methylphenyl)but-1-enyl]-2-oxoethanimidamide is sourced from PubChem (CID 123841058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).